data_18334 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spatial structure of the trypsin inhibitor BWI-2c from the buckwheat seeds ; _BMRB_accession_number 18334 _BMRB_flat_file_name bmr18334.str _Entry_type original _Submission_date 2012-03-19 _Accession_date 2012-03-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR spatial structure of the trypsin inhibitor BWI-2c from the buckwheat seeds' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev Konstantin S. . 2 Vassilevski Alexander A. . 3 Oparin Peter B. . 4 Grishin Eugene V. . 5 Egorov Tsezi A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 268 "13C chemical shifts" 21 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2012-05-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Buckwheat trypsin inhibitor with helical hairpin structure belongs to a new family of plant defence peptides.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22612157 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oparin Peter B. . 2 Mineev Konstantin S. . 3 Dunaevsky Yakov E. . 4 Arseniev Alexander S. . 5 Belozersky Mikhail A. . 6 Grishin Eugene V. . 7 Egorov Tsezi A. . 8 Vassilevski Alexander A. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 446 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 69 _Page_last 77 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'trypsin inhibitor BWI-2c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'trypsin inhibitor BWI-2c' $bwi2c stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bwi2c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bwi2c _Molecular_mass 5196.967 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; SEKPQQELEECQNVCRMKRW STEMVHRCEKKCEEKFERQQ R ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 LYS 4 PRO 5 GLN 6 GLN 7 GLU 8 LEU 9 GLU 10 GLU 11 CYS 12 GLN 13 ASN 14 VAL 15 CYS 16 ARG 17 MET 18 LYS 19 ARG 20 TRP 21 SER 22 THR 23 GLU 24 MET 25 VAL 26 HIS 27 ARG 28 CYS 29 GLU 30 LYS 31 LYS 32 CYS 33 GLU 34 GLU 35 LYS 36 PHE 37 GLU 38 ARG 39 GLN 40 GLN 41 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LQX "Nmr Spatial Structure Of The Trypsin Inhibitor Bwi-2c From The Buckwheat Seeds" 100.00 41 100.00 100.00 2.06e-18 SP P86794 "RecName: Full=Trypsin inhibitor 2c; AltName: Full=BWI-2c [Fagopyrum esculentum]" 100.00 41 100.00 100.00 2.06e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $bwi2c 'Common Buckwheat' 3617 Eukaryota Viridiplantae Fagopyrum esculentum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $bwi2c 'recombinant technology' . Escherichia coli BL21(DE3) pET-32b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'sample in water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $bwi2c 1 mM '[U-100% 15N]' 'sodium azide' 1 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'sample in d2o' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $bwi2c 1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.3 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.8 0.1 pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.69 internal indirect . . . 0.251449519 water H 1 protons ppm 4.69 internal direct . . . 1 water N 15 protons ppm 4.69 internal indirect . . . 0.101329112 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'trypsin inhibitor BWI-2c' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER HA H 4.085 0.002 1 2 1 1 SER CB C 67.539 0.01 1 3 1 1 SER HB2 H 3.510 0.002 2 4 1 1 SER HB3 H 3.325 0.002 2 5 2 2 GLU HA H 4.430 0.002 1 6 2 2 GLU HB2 H 2.003 0.002 2 7 2 2 GLU HB3 H 2.132 0.002 2 8 2 2 GLU HG2 H 1.997 0.002 1 9 2 2 GLU HG3 H 1.997 0.002 1 10 3 3 LYS N N 122.592 0.05 1 11 3 3 LYS H H 8.479 0.002 1 12 3 3 LYS HA H 4.629 0.002 1 13 3 3 LYS HB2 H 1.814 0.002 2 14 3 3 LYS HB3 H 1.889 0.002 2 15 3 3 LYS HG2 H 1.500 0.002 1 16 3 3 LYS HG3 H 1.500 0.002 1 17 3 3 LYS HD2 H 1.732 0.002 1 18 3 3 LYS HD3 H 1.732 0.002 1 19 3 3 LYS HE2 H 3.026 0.002 1 20 3 3 LYS HE3 H 3.026 0.002 1 21 4 4 PRO CD C 47.950 0.01 1 22 4 4 PRO HA H 4.471 0.002 1 23 4 4 PRO HB2 H 1.973 0.002 2 24 4 4 PRO HB3 H 2.352 0.002 2 25 4 4 PRO HG2 H 2.089 0.002 1 26 4 4 PRO HG3 H 2.089 0.002 1 27 4 4 PRO HD2 H 3.834 0.002 2 28 4 4 PRO HD3 H 3.709 0.002 2 29 5 5 GLN N N 119.721 0.05 1 30 5 5 GLN H H 8.457 0.002 1 31 5 5 GLN HA H 4.229 0.002 1 32 5 5 GLN HB2 H 2.132 0.002 1 33 5 5 GLN HB3 H 2.132 0.002 1 34 5 5 GLN HG2 H 2.432 0.002 1 35 5 5 GLN HG3 H 2.432 0.002 1 36 5 5 GLN NE2 N 111.963 0.05 1 37 5 5 GLN HE21 H 7.620 0.002 2 38 5 5 GLN HE22 H 6.808 0.002 2 39 6 6 GLN N N 121.276 0.05 1 40 6 6 GLN H H 8.209 0.002 1 41 6 6 GLN HA H 4.186 0.002 1 42 6 6 GLN HB2 H 2.155 0.002 1 43 6 6 GLN HB3 H 2.155 0.002 1 44 6 6 GLN HG2 H 2.424 0.002 1 45 6 6 GLN HG3 H 2.424 0.002 1 46 6 6 GLN NE2 N 112.050 0.05 1 47 6 6 GLN HE21 H 7.705 0.002 2 48 6 6 GLN HE22 H 6.840 0.002 2 49 7 7 GLU N N 119.814 0.05 1 50 7 7 GLU H H 8.481 0.002 1 51 7 7 GLU HA H 3.993 0.002 1 52 7 7 GLU HB2 H 1.855 0.002 1 53 7 7 GLU HB3 H 1.855 0.002 1 54 7 7 GLU HG2 H 2.241 0.002 2 55 7 7 GLU HG3 H 2.338 0.002 2 56 8 8 LEU N N 122.128 0.05 1 57 8 8 LEU H H 7.798 0.002 1 58 8 8 LEU HA H 4.000 0.002 1 59 8 8 LEU CB C 38.583 0.01 1 60 8 8 LEU HB2 H 1.797 0.002 2 61 8 8 LEU HB3 H 1.253 0.002 2 62 8 8 LEU HG H 1.414 0.002 1 63 8 8 LEU HD1 H 0.923 0.002 2 64 8 8 LEU HD2 H 0.791 0.002 2 65 8 8 LEU CD1 C 21.482 0.01 1 66 8 8 LEU CD2 C 22.736 0.01 1 67 9 9 GLU N N 119.454 0.05 1 68 9 9 GLU H H 8.033 0.002 1 69 9 9 GLU HA H 4.079 0.002 1 70 9 9 GLU HB2 H 2.080 0.002 1 71 9 9 GLU HB3 H 2.080 0.002 1 72 9 9 GLU HG2 H 2.274 0.002 2 73 9 9 GLU HG3 H 2.381 0.002 2 74 10 10 GLU N N 119.338 0.05 1 75 10 10 GLU H H 8.157 0.002 1 76 10 10 GLU HA H 4.132 0.002 1 77 10 10 GLU HB2 H 2.080 0.002 1 78 10 10 GLU HB3 H 2.080 0.002 1 79 10 10 GLU HG2 H 2.295 0.002 2 80 10 10 GLU HG3 H 2.403 0.002 2 81 11 11 CYS N N 119.277 0.05 1 82 11 11 CYS H H 7.940 0.002 1 83 11 11 CYS HA H 4.293 0.002 1 84 11 11 CYS HB2 H 3.670 0.002 2 85 11 11 CYS HB3 H 3.241 0.002 2 86 12 12 GLN N N 118.168 0.05 1 87 12 12 GLN H H 8.591 0.002 1 88 12 12 GLN HA H 3.820 0.002 1 89 12 12 GLN HB2 H 2.371 0.002 2 90 12 12 GLN HB3 H 1.984 0.002 2 91 12 12 GLN HG2 H 2.115 0.002 2 92 12 12 GLN HG3 H 2.888 0.002 2 93 12 12 GLN NE2 N 110.513 0.05 1 94 12 12 GLN HE21 H 7.073 0.002 1 95 12 12 GLN HE22 H 7.073 0.002 1 96 13 13 ASN N N 118.601 0.05 1 97 13 13 ASN H H 8.495 0.002 1 98 13 13 ASN HA H 4.457 0.002 1 99 13 13 ASN HB2 H 3.006 0.002 2 100 13 13 ASN HB3 H 2.872 0.002 2 101 13 13 ASN ND2 N 112.597 0.05 1 102 13 13 ASN HD21 H 7.604 0.002 2 103 13 13 ASN HD22 H 6.935 0.002 2 104 14 14 VAL N N 120.512 0.05 1 105 14 14 VAL H H 7.939 0.002 1 106 14 14 VAL HA H 3.682 0.002 1 107 14 14 VAL HB H 2.402 0.002 1 108 14 14 VAL HG1 H 1.156 0.002 2 109 14 14 VAL HG2 H 0.963 0.002 2 110 14 14 VAL CG1 C 20.385 0.01 1 111 14 14 VAL CG2 C 17.877 0.01 1 112 15 15 CYS N N 116.357 0.05 1 113 15 15 CYS H H 7.624 0.002 1 114 15 15 CYS HA H 4.498 0.002 1 115 15 15 CYS HB2 H 3.692 0.002 2 116 15 15 CYS HB3 H 3.402 0.002 2 117 16 16 ARG N N 115.085 0.05 1 118 16 16 ARG H H 7.631 0.002 1 119 16 16 ARG HA H 4.284 0.002 1 120 16 16 ARG HB2 H 2.123 0.002 2 121 16 16 ARG HB3 H 1.908 0.002 2 122 16 16 ARG HG3 H 1.685 0.002 1 123 16 16 ARG HD2 H 3.303 0.002 2 124 16 16 ARG HD3 H 3.087 0.002 2 125 16 16 ARG NE N 85.819 0.05 1 126 16 16 ARG HE H 7.783 0.002 1 127 17 17 MET N N 117.779 0.05 1 128 17 17 MET H H 7.666 0.002 1 129 17 17 MET HA H 4.498 0.002 1 130 17 17 MET HB2 H 2.093 0.002 2 131 17 17 MET HB3 H 2.162 0.002 2 132 17 17 MET HG2 H 2.660 0.002 2 133 17 17 MET HG3 H 2.705 0.002 2 134 18 18 LYS N N 119.805 0.05 1 135 18 18 LYS H H 7.140 0.002 1 136 18 18 LYS HA H 3.939 0.002 1 137 18 18 LYS CB C 29.398 0.01 1 138 18 18 LYS HB2 H 0.810 0.002 2 139 18 18 LYS HB3 H 0.467 0.002 2 140 18 18 LYS HG2 H 0.931 0.002 2 141 18 18 LYS HG3 H 0.703 0.002 2 142 18 18 LYS CD C 25.597 0.01 1 143 18 18 LYS HD2 H 0.848 0.002 1 144 18 18 LYS HD3 H 0.848 0.002 1 145 18 18 LYS CE C 39.498 0.01 1 146 18 18 LYS HE2 H 2.573 0.002 2 147 18 18 LYS HE3 H 2.514 0.002 2 148 19 19 ARG HA H 4.333 0.002 1 149 19 19 ARG HB2 H 1.957 0.002 2 150 19 19 ARG HB3 H 1.814 0.002 2 151 19 19 ARG CD C 40.810 0.01 1 152 19 19 ARG HD2 H 3.227 0.002 1 153 19 19 ARG HD3 H 3.227 0.002 1 154 20 20 TRP N N 120.626 0.05 1 155 20 20 TRP H H 7.631 0.002 1 156 20 20 TRP CA C 51.215 0.01 1 157 20 20 TRP HA H 5.134 0.002 1 158 20 20 TRP HB2 H 3.621 0.002 2 159 20 20 TRP HB3 H 3.320 0.002 2 160 20 20 TRP NE1 N 127.687 0.05 1 161 20 20 TRP HD1 H 7.097 0.002 1 162 20 20 TRP HE3 H 7.497 0.002 1 163 20 20 TRP HE1 H 10.100 0.002 1 164 20 20 TRP HZ3 H 7.187 0.002 1 165 20 20 TRP HZ2 H 7.609 0.002 1 166 20 20 TRP HH2 H 7.250 0.002 1 167 21 21 SER N N 115.180 0.05 1 168 21 21 SER H H 8.387 0.002 1 169 21 21 SER HA H 4.584 0.002 1 170 21 21 SER HB2 H 4.396 0.002 2 171 21 21 SER HB3 H 4.108 0.002 2 172 22 22 THR N N 116.947 0.05 1 173 22 22 THR H H 8.723 0.002 1 174 22 22 THR HA H 3.836 0.002 1 175 22 22 THR CB C 65.952 0.01 1 176 22 22 THR HB H 4.108 0.002 1 177 22 22 THR HG2 H 1.224 0.002 1 178 22 22 THR CG2 C 19.484 0.01 1 179 23 23 GLU N N 120.452 0.05 1 180 23 23 GLU H H 8.558 0.002 1 181 23 23 GLU HA H 4.121 0.002 1 182 23 23 GLU HB2 H 1.919 0.002 2 183 23 23 GLU HB3 H 2.070 0.002 2 184 23 23 GLU HG2 H 2.295 0.002 1 185 23 23 GLU HG3 H 2.295 0.002 1 186 24 24 MET N N 119.365 0.05 1 187 24 24 MET H H 7.472 0.002 1 188 24 24 MET HA H 4.027 0.002 1 189 24 24 MET HB2 H 1.865 0.002 2 190 24 24 MET HB3 H 1.141 0.002 2 191 24 24 MET HG2 H 2.251 0.002 2 192 24 24 MET HG3 H 2.469 0.002 2 193 25 25 VAL N N 122.660 0.05 1 194 25 25 VAL H H 8.353 0.002 1 195 25 25 VAL HA H 3.603 0.002 1 196 25 25 VAL HB H 2.276 0.002 1 197 25 25 VAL HG1 H 1.300 0.002 2 198 25 25 VAL HG2 H 0.953 0.002 2 199 25 25 VAL CG1 C 20.542 0.01 1 200 25 25 VAL CG2 C 22.384 0.01 1 201 26 26 HIS N N 117.842 0.05 1 202 26 26 HIS H H 8.292 0.002 1 203 26 26 HIS HA H 4.755 0.002 1 204 26 26 HIS HB2 H 3.288 0.002 1 205 26 26 HIS HB3 H 3.288 0.002 1 206 26 26 HIS HD2 H 7.157 0.002 1 207 26 26 HIS HE1 H 8.122 0.002 1 208 27 27 ARG N N 119.552 0.05 1 209 27 27 ARG H H 8.040 0.002 1 210 27 27 ARG HA H 4.017 0.002 1 211 27 27 ARG HB2 H 1.898 0.002 1 212 27 27 ARG HB3 H 1.898 0.002 1 213 27 27 ARG HG2 H 1.683 0.002 1 214 27 27 ARG HG3 H 1.683 0.002 1 215 27 27 ARG HD2 H 3.187 0.002 1 216 27 27 ARG HD3 H 3.187 0.002 1 217 28 28 CYS N N 120.884 0.05 1 218 28 28 CYS H H 7.987 0.002 1 219 28 28 CYS HA H 4.338 0.002 1 220 28 28 CYS HB2 H 3.874 0.002 2 221 28 28 CYS HB3 H 3.155 0.002 2 222 29 29 GLU N N 122.292 0.05 1 223 29 29 GLU H H 9.094 0.002 1 224 29 29 GLU HA H 3.737 0.002 1 225 29 29 GLU HB2 H 2.112 0.002 2 226 29 29 GLU HB3 H 2.510 0.002 2 227 29 29 GLU HG2 H 2.784 0.002 2 228 29 29 GLU HG3 H 1.962 0.002 2 229 30 30 LYS N N 120.478 0.05 1 230 30 30 LYS H H 8.185 0.002 1 231 30 30 LYS HA H 4.194 0.002 1 232 30 30 LYS HB2 H 1.941 0.002 1 233 30 30 LYS HB3 H 1.941 0.002 1 234 30 30 LYS CG C 21.522 0.01 1 235 30 30 LYS HG2 H 1.715 0.002 2 236 30 30 LYS HG3 H 1.489 0.002 2 237 31 31 LYS N N 121.389 0.05 1 238 31 31 LYS H H 7.985 0.002 1 239 31 31 LYS HA H 4.223 0.002 1 240 31 31 LYS HB2 H 2.112 0.002 1 241 31 31 LYS HB3 H 2.112 0.002 1 242 31 31 LYS HG2 H 1.736 0.002 2 243 31 31 LYS HG3 H 1.608 0.002 2 244 31 31 LYS CE C 39.498 0.01 1 245 31 31 LYS HE2 H 3.006 0.002 1 246 31 31 LYS HE3 H 3.006 0.002 1 247 32 32 CYS N N 117.506 0.05 1 248 32 32 CYS H H 8.098 0.002 1 249 32 32 CYS HA H 4.487 0.002 1 250 32 32 CYS HB2 H 3.595 0.002 2 251 32 32 CYS HB3 H 3.122 0.002 2 252 33 33 GLU N N 119.475 0.05 1 253 33 33 GLU H H 7.753 0.002 1 254 33 33 GLU HA H 4.065 0.002 1 255 33 33 GLU HB2 H 2.285 0.002 1 256 33 33 GLU HB3 H 2.285 0.002 1 257 33 33 GLU HG2 H 2.482 0.002 1 258 33 33 GLU HG3 H 2.482 0.002 1 259 34 34 GLU N N 118.873 0.05 1 260 34 34 GLU H H 8.072 0.002 1 261 34 34 GLU HA H 4.111 0.002 1 262 34 34 GLU HB2 H 2.155 0.002 1 263 34 34 GLU HB3 H 2.155 0.002 1 264 34 34 GLU HG2 H 2.244 0.002 2 265 34 34 GLU HG3 H 2.510 0.002 2 266 35 35 LYS N N 118.244 0.05 1 267 35 35 LYS H H 7.732 0.002 1 268 35 35 LYS HA H 4.070 0.002 1 269 35 35 LYS HB2 H 1.747 0.002 2 270 35 35 LYS HB3 H 1.640 0.002 2 271 35 35 LYS CG C 22.070 0.01 1 272 35 35 LYS HG2 H 1.265 0.002 2 273 35 35 LYS HG3 H 1.006 0.002 2 274 35 35 LYS HD2 H 1.619 0.002 1 275 35 35 LYS HD3 H 1.619 0.002 1 276 35 35 LYS HE2 H 2.919 0.002 1 277 35 35 LYS HE3 H 2.919 0.002 1 278 36 36 PHE N N 117.068 0.05 1 279 36 36 PHE H H 7.710 0.002 1 280 36 36 PHE HA H 4.659 0.002 1 281 36 36 PHE CB C 37.362 0.01 1 282 36 36 PHE HB2 H 3.389 0.002 2 283 36 36 PHE HB3 H 2.972 0.002 2 284 36 36 PHE HD1 H 7.428 0.002 1 285 36 36 PHE HE1 H 7.350 0.002 1 286 36 36 PHE HZ H 7.302 0.002 1 287 36 36 PHE HE2 H 7.350 0.002 1 288 36 36 PHE HD2 H 7.428 0.002 1 289 37 37 GLU N N 120.796 0.05 1 290 37 37 GLU H H 8.125 0.002 1 291 37 37 GLU HA H 4.248 0.002 1 292 37 37 GLU HB2 H 2.134 0.002 1 293 37 37 GLU HB3 H 2.134 0.002 1 294 37 37 GLU HG2 H 2.338 0.002 2 295 37 37 GLU HG3 H 2.403 0.002 2 296 38 38 ARG N N 120.517 0.05 1 297 38 38 ARG H H 8.158 0.002 1 298 38 38 ARG HA H 4.358 0.002 1 299 38 38 ARG HB2 H 1.932 0.002 2 300 38 38 ARG HB3 H 1.865 0.002 2 301 38 38 ARG HG2 H 1.745 0.002 1 302 38 38 ARG HG3 H 1.745 0.002 1 303 38 38 ARG HD2 H 3.267 0.002 1 304 38 38 ARG HD3 H 3.267 0.002 1 305 39 39 GLN N N 120.472 0.05 1 306 39 39 GLN H H 8.208 0.002 1 307 39 39 GLN HA H 4.357 0.002 1 308 39 39 GLN HB2 H 2.005 0.002 2 309 39 39 GLN HB3 H 2.073 0.002 2 310 39 39 GLN CG C 31.230 0.01 1 311 39 39 GLN HG2 H 2.435 0.002 2 312 39 39 GLN HG3 H 2.049 0.002 2 313 39 39 GLN NE2 N 112.148 0.05 1 314 39 39 GLN HE21 H 7.509 0.002 2 315 39 39 GLN HE22 H 6.886 0.002 2 316 40 40 GLN N N 121.629 0.05 1 317 40 40 GLN H H 8.268 0.002 1 318 40 40 GLN HA H 4.358 0.002 1 319 40 40 GLN HB2 H 2.360 0.002 2 320 40 40 GLN HB3 H 2.145 0.002 2 321 40 40 GLN HG2 H 2.005 0.002 1 322 40 40 GLN HG3 H 2.005 0.002 1 323 40 40 GLN NE2 N 112.395 0.05 1 324 40 40 GLN HE21 H 6.781 0.002 2 325 40 40 GLN HE22 H 7.483 0.002 2 326 41 41 ARG N N 127.847 0.05 1 327 41 41 ARG H H 7.948 0.002 1 328 41 41 ARG HA H 4.211 0.002 1 329 41 41 ARG HB2 H 1.887 0.002 2 330 41 41 ARG HB3 H 1.747 0.002 2 331 41 41 ARG HG2 H 1.640 0.002 1 332 41 41 ARG HG3 H 1.640 0.002 1 333 41 41 ARG HD2 H 3.221 0.002 1 334 41 41 ARG HD3 H 3.221 0.002 1 stop_ save_